1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea

C15H16BrFN6O4 — CID 138737878

IUPAC1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NCCOc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C15H16BrFN6O4/c1-2-5-18-15(24)19-6-7-26-14-12(22-27-23-14)13(21-25)20-9-3-4-11(17)10(16)8-9/h2-4,8,25H,1,5-7H2,(H,20,21)(H2,18,19,24)
InChIKeyJRDMMHDUSBOLHL-UHFFFAOYSA-N
MW443.23 g/mol
LogP1.89
Rot. Bonds8

About 1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea

1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea (PubChem CID 138737878) has the molecular formula C15H16BrFN6O4 and a molecular weight of 443.23 g/mol. Its IUPAC name is 1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea
PubChem CID138737878
Molecular FormulaC15H16BrFN6O4
Molecular Weight443.23 g/mol
Exact Mass442.04
IUPAC Name1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NCCOc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C15H16BrFN6O4/c1-2-5-18-15(24)19-6-7-26-14-12(22-27-23-14)13(21-25)20-9-3-4-11(17)10(16)8-9/h2-4,8,25H,1,5-7H2,(H,20,21)(H2,18,19,24)
InChIKeyJRDMMHDUSBOLHL-UHFFFAOYSA-N
XLogP1.89
TPSA133.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.23
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea?
The IUPAC name of 1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea (CID 138737878) is 1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea is C=CCNC(=O)NCCOc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of 1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea?
The InChIKey is JRDMMHDUSBOLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN6O4/c1-2-5-18-15(24)19-6-7-26-14-12(22-27-23-14)13(21-25)20-9-3-4-11(17)10(16)8-9/h2-4,8,25H,1,5-7H2,(H,20,21)(H2,18,19,24).
What are the key properties of 1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea?
1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea has a molecular weight of 443.23 g/mol, XLogP of 1.89, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]oxy]ethyl]-3-prop-2-enylurea is sourced from PubChem (CID 138737878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).